3-(5-ethyl-1-methyl-1H-1,2,4-triazol-3-yl)-1-[2-(pyridin-2-yl)ethyl]urea

• ChemBase ID: 658582
• Molecular Formular: C13H18N6O
• Molecular Mass: 274.32162
• Monoisotopic Mass: 274.15420923
• SMILES: n1c(nn(c1CC)C)NC(=O)NCCc1ncccc1
• Canonical SMILES: CCc1nc(nn1C)NC(=O)NCCc1ccccn1
• InChI: InChI=1S/C13H18N6O/c1-3-11-16-12(18-19(11)2)17-13(20)15-9-7-10-6-4-5-8-14-10/h4-6,8H,3,7,9H2,1-2H3,(H2,15,17,18,20)
• InChIKey: UTCJPSJKIFTZER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-ethyl-1-methyl-1H-1,2,4-triazol-3-yl)-1-[2-(pyridin-2-yl)ethyl]urea
• IUPAC Traditional name: 3-(5-ethyl-1-methyl-1,2,4-triazol-3-yl)-1-[2-(pyridin-2-yl)ethyl]urea
• Synonyms: N-(5-ethyl-1-methyl-1H-1,2,4-triazol-3-yl)-N'-(2-pyridin-2-ylethyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.690707
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1261033
• LogD (pH = 7.4): 1.1694932
• Log P: 1.170099
• Molar Refractivity: 88.2184 cm^3
• Polarizability: 28.207651 Å^3
• Polar Surface Area: 84.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.12
• LOG S: -0.86
• Polar Surface Area: 84.73 Å^2
• Rotatable Bonds: 5